# generated using pymatgen
data_Zr4BCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.00986076
_cell_length_b   12.43051096
_cell_length_c   3.52169359
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr4BCl6
_chemical_formula_sum   'Zr8 B2 Cl12'
_cell_volume   525.74907793
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Zr  Zr0  1  0.10149799  0.08050830  0.00000000  1.0
  Zr  Zr1  1  0.60149799  0.41949170  0.00000000  1.0
  Zr  Zr2  1  0.39850201  0.58050830  0.00000000  1.0
  Zr  Zr3  1  0.89850201  0.91949170  0.00000000  1.0
  Zr  Zr4  1  0.88026614  0.14106134  0.49999900  1.0
  Zr  Zr5  1  0.38026614  0.35893866  0.49999900  1.0
  Zr  Zr6  1  0.61973286  0.64106134  0.49999900  1.0
  Zr  Zr7  1  0.11973286  0.85893866  0.49999900  1.0
  B  B8  1  0.00000000  0.00000000  0.49999900  1.0
  B  B9  1  0.50000000  0.50000000  0.49999900  1.0
  Cl  Cl10  1  0.74025724  0.06479097  0.00000000  1.0
  Cl  Cl11  1  0.48528140  0.24100182  0.00000000  1.0
  Cl  Cl12  1  0.98528140  0.25899818  0.00000000  1.0
  Cl  Cl13  1  0.24025724  0.43520903  0.00000000  1.0
  Cl  Cl14  1  0.75974276  0.56479097  0.00000000  1.0
  Cl  Cl15  1  0.01471860  0.74100182  0.00000000  1.0
  Cl  Cl16  1  0.51471860  0.75899818  0.00000000  1.0
  Cl  Cl17  1  0.25974276  0.93520903  0.00000000  1.0
  Cl  Cl18  1  0.23565377  0.18435387  0.49999900  1.0
  Cl  Cl19  1  0.73565377  0.31564613  0.49999900  1.0
  Cl  Cl20  1  0.26434623  0.68435287  0.49999900  1.0
  Cl  Cl21  1  0.76434623  0.81564613  0.49999900  1.0